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BioLiP Library

PDB CCD ID: AMD
Number of entries in BioLiP: 0
Chemical formula: C14 H19 N6 O9 P
InChI: InChI=1S/C14H19N6O9P/c15-6(1-10(22)23)14(24)29-30(25,26)27-3-8-7(21)2-9(28-8)20-5-19-11-12(16)17-4-18-13(11)20/h4-9,21H,1-3,15H2,(H,22,23)(H,25,26)(H2,16,17,18)/t6-,7-,8+,9+/m0/s1
InChIKey: HIZUKUAUIJEUGQ-RBXMUDONSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341N[C@@H](CC(O)=O)C(=O)O[P@](O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n2cnc3c(N)ncnc23
CACTVS 3.341N[CH](CC(O)=O)C(=O)O[P](O)(=O)OC[CH]1O[CH](C[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO[P@](=O)(O)OC(=O)[C@H](CC(=O)O)N)O)N
ACDLabs 10.04O=C(O)CC(N)C(=O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)OC(=O)C(CC(=O)O)N)O)N
Name:ASPARTYL-2'-DEOXY-ADENOSINE-5'-MONOPHOSPHATE
ZINC: ZINC000058639124
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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